2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C30H27F2N3O8S — CID 77195334

IUPAC2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C30H27F2N3O8S/c31-19-5-1-17(2-6-19)24(37)16-44-28-27(35(29(28)40)21-9-7-20(32)8-10-21)18-3-11-22(12-4-18)43-15-26(39)33-13-25(38)34-23(14-36)30(41)42/h1-12,23,27-28,36H,13-16H2,(H,33,39)(H,34,38)(H,41,42)
InChIKeyRMZRUMSUQXXSJF-UHFFFAOYSA-N
MW627.62 g/mol
LogP2.09
Rot. Bonds14

About 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 77195334) has the molecular formula C30H27F2N3O8S and a molecular weight of 627.62 g/mol. Its IUPAC name is 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID77195334
Molecular FormulaC30H27F2N3O8S
Molecular Weight627.62 g/mol
Exact Mass627.15
IUPAC Name2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C30H27F2N3O8S/c31-19-5-1-17(2-6-19)24(37)16-44-28-27(35(29(28)40)21-9-7-20(32)8-10-21)18-3-11-22(12-4-18)43-15-26(39)33-13-25(38)34-23(14-36)30(41)42/h1-12,23,27-28,36H,13-16H2,(H,33,39)(H,34,38)(H,41,42)
InChIKeyRMZRUMSUQXXSJF-UHFFFAOYSA-N
XLogP2.09
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.62
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 77195334) is 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid is O=C(COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is RMZRUMSUQXXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O8S/c31-19-5-1-17(2-6-19)24(37)16-44-28-27(35(29(28)40)21-9-7-20(32)8-10-21)18-3-11-22(12-4-18)43-15-26(39)33-13-25(38)34-23(14-36)30(41)42/h1-12,23,27-28,36H,13-16H2,(H,33,39)(H,34,38)(H,41,42).
What are the key properties of 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 627.62 g/mol, XLogP of 2.09, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 77195334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).